methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate

C13H12BrNO4S2 — CID 79912735

IUPACmethyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C13H12BrNO4S2/c1-8-7-11(20-12(8)14)21(17,18)15-10-6-4-3-5-9(10)13(16)19-2/h3-7,15H,1-2H3
InChIKeyQGTDKXSFCNDJCN-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.41
Rot. Bonds4

About methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate

methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate (PubChem CID 79912735) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate
PubChem CID79912735
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Namemethyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C13H12BrNO4S2/c1-8-7-11(20-12(8)14)21(17,18)15-10-6-4-3-5-9(10)13(16)19-2/h3-7,15H,1-2H3
InChIKeyQGTDKXSFCNDJCN-UHFFFAOYSA-N
XLogP3.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(2-iodophenyl)-4-methylthiophene-2-sulfonamide
CID 79987659
5-bromo-4-methyl-N-[2-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 79998351
5-bromo-N-(2-bromo-3-pyridinyl)-4-methylthiophene-2-sulfonamide
CID 113267852
5-bromo-N-(3-chloro-2-hydroxyphenyl)-4-methylthiophene-2-sulfonamide
CID 79933842
methyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]benzoate
CID 27242666
5-bromo-N-(3-fluoro-2-methylphenyl)-4-methylthiophene-2-sulfonamide
CID 79933429
5-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)-4-methylthiophene-2-sulfonamide
CID 79998350
5-bromo-N-(4-hydroxy-2,5-dimethylphenyl)-4-methylthiophene-2-sulfonamide
CID 106831901
3-[(2-methoxycarbonylphenyl)sulfamoyl]-4-methylbenzoic acid
CID 24502065
2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
CID 70935500
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 82016998
N-(4-amino-2-bromophenyl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 79988514

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate (CID 79912735) is methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate is COC(=O)c1ccccc1NS(=O)(=O)c1cc(C)c(Br)s1.
What is the InChIKey of methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate?
The InChIKey is QGTDKXSFCNDJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c1-8-7-11(20-12(8)14)21(17,18)15-10-6-4-3-5-9(10)13(16)19-2/h3-7,15H,1-2H3.
What are the key properties of methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate?
methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 390.28 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 79912735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).